4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C16H21N3S — CID 62747817

IUPAC4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C16H21N3S/c1-12-16(19-11-18-12)10-17-13-6-8-15(9-7-13)20-14-4-2-3-5-14/h6-9,11,14,17H,2-5,10H2,1H3,(H,18,19)
InChIKeyDJWPKTGJVHBBMZ-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.36
Rot. Bonds5

About 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 62747817) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID62747817
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C16H21N3S/c1-12-16(19-11-18-12)10-17-13-6-8-15(9-7-13)20-14-4-2-3-5-14/h6-9,11,14,17H,2-5,10H2,1H3,(H,18,19)
InChIKeyDJWPKTGJVHBBMZ-UHFFFAOYSA-N
XLogP4.36
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentylsulfanyl-N-prop-2-ynylaniline
CID 63953079
4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62747967
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
4-cyclopentylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115743215
N-(cyclohexylmethyl)-4-cyclopentylsulfanylaniline
CID 43726315
N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidin-5-amine
CID 107587844
4-cyclopentylsulfanyl-N-(thiophen-2-ylmethyl)aniline
CID 43726306
4-cyclopentylsulfanyl-N-(piperidin-2-ylmethyl)aniline
CID 106633430
3-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenyl]-1H-imidazol-2-one
CID 62741379
N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 55114541
N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazol-4-amine
CID 62748699
(1S)-1-cyclohexyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]ethanamine
CID 81387419

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 62747817) is 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is Cc1[nH]cnc1CNc1ccc(SC2CCCC2)cc1.
What is the InChIKey of 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is DJWPKTGJVHBBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12-16(19-11-18-12)10-17-13-6-8-15(9-7-13)20-14-4-2-3-5-14/h6-9,11,14,17H,2-5,10H2,1H3,(H,18,19).
What are the key properties of 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 287.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 62747817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).